2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one

C28H40N2OS6 — CID 143079801

IUPAC2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one
SMILESCC(C)(CCCC(=O)CCCC(C)(C)N1C(=S)C=C2SCCC2C1=S)N1CSC/C=C2/SCCC2C1=S
InChIInChI=1S/C28H40N2OS6/c1-27(2,29-18-35-14-11-22-20(25(29)33)9-15-36-22)12-5-7-19(31)8-6-13-28(3,4)30-24(32)17-23-21(26(30)34)10-16-37-23/h11,17,20-21H,5-10,12-16,18H2,1-4H3/b22-11+
InChIKeyFHZWFFPUXYQWHX-SSDVNMTOSA-N
MW613.04 g/mol
LogP8.03
Rot. Bonds10

About 2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one

2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one (PubChem CID 143079801) has the molecular formula C28H40N2OS6 and a molecular weight of 613.04 g/mol. Its IUPAC name is 2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one.

Molecular Properties

Compound Name2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one
PubChem CID143079801
Molecular FormulaC28H40N2OS6
Molecular Weight613.04 g/mol
Exact Mass612.15
IUPAC Name2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one
SMILESCC(C)(CCCC(=O)CCCC(C)(C)N1C(=S)C=C2SCCC2C1=S)N1CSC/C=C2/SCCC2C1=S
InChIInChI=1S/C28H40N2OS6/c1-27(2,29-18-35-14-11-22-20(25(29)33)9-15-36-22)12-5-7-19(31)8-6-13-28(3,4)30-24(32)17-23-21(26(30)34)10-16-37-23/h11,17,20-21H,5-10,12-16,18H2,1-4H3/b22-11+
InChIKeyFHZWFFPUXYQWHX-SSDVNMTOSA-N
XLogP8.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.04
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one with MolForge

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Related Compounds

5-[5-[3-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4-methylpentyl]sulfanylpropylsulfanyl]-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 20633444
5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 22743173
1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione
CID 142212044
5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 21303506
5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylpentyl]sulfanyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 20633447
5-[12-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5,9-dihydroxy-2,12-dimethyltridecan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 59659740
6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione
CID 142211979
5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one
CID 159578989
5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 18752525
5-[14-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3,12,12-tetramethyl-6,9-bis(sulfanylidene)tetradecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 87978360
5-[5-[2-[3,3-dimethyl-5-[3-methyl-4-propylsulfanyl-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 142135561
5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 21303490

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one?
The IUPAC name of 2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one (CID 143079801) is 2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one.
What is the SMILES notation for 2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one?
The canonical SMILES for 2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one is CC(C)(CCCC(=O)CCCC(C)(C)N1C(=S)C=C2SCCC2C1=S)N1CSC/C=C2/SCCC2C1=S.
What is the InChIKey of 2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one?
The InChIKey is FHZWFFPUXYQWHX-SSDVNMTOSA-N. The full InChI is InChI=1S/C28H40N2OS6/c1-27(2,29-18-35-14-11-22-20(25(29)33)9-15-36-22)12-5-7-19(31)8-6-13-28(3,4)30-24(32)17-23-21(26(30)34)10-16-37-23/h11,17,20-21H,5-10,12-16,18H2,1-4H3/b22-11+.
What are the key properties of 2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one?
2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one has a molecular weight of 613.04 g/mol, XLogP of 8.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one is sourced from PubChem (CID 143079801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).